Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule
Carregando...
Data
Título da Revista
ISSN da Revista
Título de Volume
Editor
Universidade Federal de Minas Gerais
Descrição
Tipo
Artigo de periódico
Título alternativo
Primeiro orientador
Membros da banca
Resumo
A very accurate dipole moment curve (DMC) for the ground X1 Rþ electronic state of the 7LiH molecule is
reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted
centers. The DMC – the most accurate to our knowledge – and the corresponding highly accurate
potential energy curve are used to calculate the transition energies, the transition dipole moments,
and the Einstein coefficients for the rovibrational transitions with DJ ¼ 1 and Dv 6 5. The importance
of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational
R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al.,
2015). The results of the present calculations are used to assess the quality of the two complete linelists
of 7
LiH available in the literature.
Abstract
Assunto
Momentos dipolares, Hidreto de lítio
Palavras-chave
Dipole moment, Einstein coefficients, Non-adiabatic effects
Citação
Departamento
Curso
Endereço externo
https://www.sciencedirect.com/science/article/pii/S0022285216300297